1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H18N6O2S — CID 42885377

IUPAC1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1noc(C(C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)n1
InChIInChI=1S/C21H18N6O2S/c1-12-8-4-6-10-16(12)26-19(28)15-9-5-7-11-17(15)27-20(26)23-24-21(27)30-13(2)18-22-14(3)25-29-18/h4-11,13H,1-3H3
InChIKeyFYWKSRLBTWSALF-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42885377) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42885377
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1noc(C(C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)n1
InChIInChI=1S/C21H18N6O2S/c1-12-8-4-6-10-16(12)26-19(28)15-9-5-7-11-17(15)27-20(26)23-24-21(27)30-13(2)18-22-14(3)25-29-18/h4-11,13H,1-3H3
InChIKeyFYWKSRLBTWSALF-UHFFFAOYSA-N
XLogP3.89
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(3-methoxyphenyl)-1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25332181
1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55578086
1-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55579067
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60546705
4-(2,3-dimethylphenyl)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55996373
4-(2,5-dimethylphenyl)-1-(1-phenylethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112776790
4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24501111
N,N-dimethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-2-phenylacetamide
CID 55390549
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161
1-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39985665
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 41381612

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42885377) is 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1noc(C(C)Sc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)n1.
What is the InChIKey of 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FYWKSRLBTWSALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-12-8-4-6-10-16(12)26-19(28)15-9-5-7-11-17(15)27-20(26)23-24-21(27)30-13(2)18-22-14(3)25-29-18/h4-11,13H,1-3H3.
What are the key properties of 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 418.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42885377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).